00001 /********************************************************************** 00002 patty.h - Programmable atom typer. 00003 00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. 00005 Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison 00006 00007 This file is part of the Open Babel project. 00008 For more information, see <http://openbabel.sourceforge.net/> 00009 00010 This program is free software; you can redistribute it and/or modify 00011 it under the terms of the GNU General Public License as published by 00012 the Free Software Foundation version 2 of the License. 00013 00014 This program is distributed in the hope that it will be useful, 00015 but WITHOUT ANY WARRANTY; without even the implied warranty of 00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00017 GNU General Public License for more details. 00018 ***********************************************************************/ 00019 00020 #ifndef OB_PATTY_H 00021 #define OB_PATTY_H 00022 00023 namespace OpenBabel 00024 { 00025 #define PT_CATION 1 00026 #define PT_ANION 2 00027 #define PT_ACCEPTOR 3 00028 #define PT_POLAR 4 00029 #define PT_DONOR 5 00030 #define PT_HYDROPHOBIC 6 00031 #define PT_OTHER 7 00032 #define PT_METAL 8 00033 00034 // class introduction in patty.cpp 00035 class OBAPI patty 00036 { 00037 std::vector<OBSmartsPattern*> _sp; 00038 std::vector<std::string> smarts; 00039 std::vector<std::string> typ; 00040 bool debug; 00041 00042 public : 00043 00044 patty() 00045 { 00046 debug = false; 00047 } 00048 patty(char *s) 00049 { 00050 debug = false; 00051 read_rules(std::string(s)); 00052 } 00053 00054 patty(const std::string &s) 00055 { 00056 debug = false; 00057 read_rules(s); 00058 } 00059 00060 ~patty() 00061 { 00062 std::vector<OBSmartsPattern*>::iterator i; 00063 for (i = _sp.begin();i != _sp.end();++i) 00064 delete *i; 00065 } 00066 void debug_on() 00067 { 00068 debug = true; 00069 } 00070 void debug_off() 00071 { 00072 debug = false; 00073 } 00074 void read_rules(const std::string &infile); 00075 void assign_rules(std::vector<std::string> &rules); 00076 void assign_types(OBMol &mol,std::vector<std::string> &atm_typ); 00077 void assign_types(OBMol &mol,std::vector<int> &atm_typ); 00078 int type_to_int(const std::string &type, bool failOnUndefined= false); 00079 int Istype(const std::string &type); 00080 }; 00081 00082 } // end namespace OpenBabel 00083 00084 #endif // OB_PATTY_H 00085
This file is part of the documentation for Open Babel, version 2.2.0.
1.5.6.